5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium

C12H12NS+ — CID 162398939

IUPAC5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium
SMILESCc1ccc(SC2C=C[CH+]N=C2)cc1
InChIInChI=1S/C12H12NS/c1-10-4-6-11(7-5-10)14-12-3-2-8-13-9-12/h2-9,12H,1H3/q+1
InChIKeyAQRVKMFDXOIOMS-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.26
Rot. Bonds2

About 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium

5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium (PubChem CID 162398939) has the molecular formula C12H12NS+ and a molecular weight of 202.30 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium
PubChem CID162398939
Molecular FormulaC12H12NS+
Molecular Weight202.30 g/mol
Exact Mass202.07
IUPAC Name5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium
SMILESCc1ccc(SC2C=C[CH+]N=C2)cc1
InChIInChI=1S/C12H12NS/c1-10-4-6-11(7-5-10)14-12-3-2-8-13-9-12/h2-9,12H,1H3/q+1
InChIKeyAQRVKMFDXOIOMS-UHFFFAOYSA-N
XLogP3.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium?
The IUPAC name of 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium (CID 162398939) is 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium.
What is the SMILES notation for 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium?
The canonical SMILES for 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium is Cc1ccc(SC2C=C[CH+]N=C2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium?
The InChIKey is AQRVKMFDXOIOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NS/c1-10-4-6-11(7-5-10)14-12-3-2-8-13-9-12/h2-9,12H,1H3/q+1.
What are the key properties of 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium?
5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium has a molecular weight of 202.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfanyl-2,5-dihydropyridin-2-ylium is sourced from PubChem (CID 162398939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).